N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

C29H20F3N3O2 — CID 50898195

IUPACN-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccc4c(c3)OCO4)cc2)c2ccccc2n1
InChIInChI=1S/C29H20F3N3O2/c30-29(31,32)23-7-3-1-5-21(23)28-34-24-8-4-2-6-22(24)27(35-28)33-16-18-9-11-19(12-10-18)20-13-14-25-26(15-20)37-17-36-25/h1-15H,16-17H2,(H,33,34,35)
InChIKeyZYLIIXYCCGMVLT-UHFFFAOYSA-N
MW499.49 g/mol
LogP7.32
Rot. Bonds5

About N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 50898195) has the molecular formula C29H20F3N3O2 and a molecular weight of 499.49 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID50898195
Molecular FormulaC29H20F3N3O2
Molecular Weight499.49 g/mol
Exact Mass499.15
IUPAC NameN-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccc4c(c3)OCO4)cc2)c2ccccc2n1
InChIInChI=1S/C29H20F3N3O2/c30-29(31,32)23-7-3-1-5-21(23)28-34-24-8-4-2-6-22(24)27(35-28)33-16-18-9-11-19(12-10-18)20-13-14-25-26(15-20)37-17-36-25/h1-15H,16-17H2,(H,33,34,35)
InChIKeyZYLIIXYCCGMVLT-UHFFFAOYSA-N
XLogP7.32
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 50898195) is N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccc4c(c3)OCO4)cc2)c2ccccc2n1.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is ZYLIIXYCCGMVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N3O2/c30-29(31,32)23-7-3-1-5-21(23)28-34-24-8-4-2-6-22(24)27(35-28)33-16-18-9-11-19(12-10-18)20-13-14-25-26(15-20)37-17-36-25/h1-15H,16-17H2,(H,33,34,35).
What are the key properties of N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 499.49 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 50898195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).